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Information card for entry 4102968
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 4102968.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Formula | C68 H81 N7 O9 |
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Calculated formula | C68 H81 N7 O9 |
SMILES | O=C1C(=N\Nc2c(cc(cc2C#CC(O)(C)C)C(C)(C)C)C#CC(O)(C)C)\C(=O)/C(=N/Nc2c(cc(cc2C#CC(O)(C)C)C(C)(C)C)C#CC(O)(C)C)C(=O)/C1=N/Nc1c(cc(cc1C#CC(O)(C)C)C(C)(C)C)C#CC(O)(C)C.N#CC |
Title of publication | Torsionally Responsive C3-Symmetric Azo Dyes: Azo-Hydrazone Tautomerism, Conformational Switching, and Application for Chemical Sensing |
Authors of publication | Ho Yong Lee; Xinli Song; Hyunsoo Park; Mu-Hyun Baik; Dongwhan Lee |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2010 |
Journal volume | 132 |
Pages of publication | 12133 - 12144 |
a | 14.8322 ± 0.0005 Å |
b | 15.7438 ± 0.0006 Å |
c | 16.037 ± 0.001 Å |
α | 100.665 ± 0.001° |
β | 105.054 ± 0.001° |
γ | 111.784 ± 0.001° |
Cell volume | 3188.4 ± 0.3 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1084 |
Residual factor for significantly intense reflections | 0.0697 |
Weighted residual factors for significantly intense reflections | 0.1903 |
Weighted residual factors for all reflections included in the refinement | 0.2192 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.41328 Å |
Diffraction radiation type | synchrotron |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4102968.html
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.